dimethyl 2-(2-nitroethyl)propanedioate

C7H11NO6 — CID 14570413

IUPACdimethyl 2-(2-nitroethyl)propanedioate
SMILESCOC(=O)C(CC[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C7H11NO6/c1-13-6(9)5(7(10)14-2)3-4-8(11)12/h5H,3-4H2,1-2H3
InChIKeyATRWSTDXVSWMAP-UHFFFAOYSA-N
MW205.17 g/mol
LogP-0.38
Rot. Bonds5

About dimethyl 2-(2-nitroethyl)propanedioate

dimethyl 2-(2-nitroethyl)propanedioate (PubChem CID 14570413) has the molecular formula C7H11NO6 and a molecular weight of 205.17 g/mol. Its IUPAC name is dimethyl 2-(2-nitroethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-nitroethyl)propanedioate
PubChem CID14570413
Molecular FormulaC7H11NO6
Molecular Weight205.17 g/mol
Exact Mass205.06
IUPAC Namedimethyl 2-(2-nitroethyl)propanedioate
SMILESCOC(=O)C(CC[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C7H11NO6/c1-13-6(9)5(7(10)14-2)3-4-8(11)12/h5H,3-4H2,1-2H3
InChIKeyATRWSTDXVSWMAP-UHFFFAOYSA-N
XLogP-0.38
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-nitroethyl)propanedioate?
The IUPAC name of dimethyl 2-(2-nitroethyl)propanedioate (CID 14570413) is dimethyl 2-(2-nitroethyl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-nitroethyl)propanedioate?
The canonical SMILES for dimethyl 2-(2-nitroethyl)propanedioate is COC(=O)C(CC[N+](=O)[O-])C(=O)OC.
What is the InChIKey of dimethyl 2-(2-nitroethyl)propanedioate?
The InChIKey is ATRWSTDXVSWMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6/c1-13-6(9)5(7(10)14-2)3-4-8(11)12/h5H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-(2-nitroethyl)propanedioate?
dimethyl 2-(2-nitroethyl)propanedioate has a molecular weight of 205.17 g/mol, XLogP of -0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-nitroethyl)propanedioate is sourced from PubChem (CID 14570413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).